methyl 5-amino-2-chloropyridine-3-carboxylate

• ChemBase ID: 795924
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1c(c(cc(c1)N)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(N)cnc1Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)5-2-4(9)3-10-6(5)8/h2-3H,9H2,1H3
• InChIKey: LPOFXAOIWIQBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-2-chloropyridine-3-carboxylate
• Synonyms: 3-Pyridinecarboxylic acid, 5-amino-2-chloro-, methyl ester

Database IDs

• CAS Number: 886435-73-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7543452
• LogD (pH = 7.4): 0.75434625
• Log P: 0.75434625
• Molar Refractivity: 46.4929 cm^3
• Polarizability: 17.033867 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%